3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 781914
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)C1=CCCCC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C21H29N3O2/c25-20(23-16-18-5-4-12-22-15-18)9-8-17-10-13-24(14-11-17)21(26)19-6-2-1-3-7-19/h4-6,12,15,17H,1-3,7-11,13-14,16H2,(H,23,25)
• InChIKey: TXJHXMCNIGMIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.275399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9382272
• LogD (pH = 7.4): 2.009755
• Log P: 2.0107687
• 摩尔折射率: 103.07 cm^3
• 极化性: 39.608105 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.62
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6